-
Name
[R-(R*,S*)]-3-[(2-hydroxy-1-methyl-2-phenylethyl)amino]-3'-methoxypropiophenone hydrochloride
- EINECS 240-828-1
- CAS No. 16777-42-7
- Density 1.122g/cm3
- Solubility
- Melting Point 192-194℃
- Formula C19H24ClNO3
- Boiling Point 475.2 °C at 760 mmHg
- Molecular Weight 349.85176
- Flash Point 241.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms FDA1576;Ildamen;Modacor;Oxyfedrine hydrochloride;l-Oxyfedrine hydrochloride;1-Propanone,3-[(2-hydroxy-1-methyl-2-phenylethyl)amino]-1-(3-methoxyphenyl)-,hydrochloride, [R-(R*,S*)]-;1-Propanone,3-[[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-(3-methoxyphenyl)-,hydrochloride (9CI);Propiophenone, 3-[(b-hydroxy-a-methylphenethyl)amino]-3'-methoxy-, hydrochloride, (-)- (8CI);D 563;
- PSA 58.56000
- LogP 4.17260
1-Propanone,3-[[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-(3-methoxyphenyl)-,hydrochloride (1:1) Specification
The 1-Propanone,3-[[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-(3-methoxyphenyl)-,hydrochloride (1:1), with CAS registry number 16777-42-7, has the systematic name of 3-{[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]amino}-1-(3-methoxyphenyl)propan-1-one hydrochloride. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C19H24ClNO3. What's more, its EINECS is 240-828-1.
Physical properties of 1-Propanone,3-[[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-(3-methoxyphenyl)-,hydrochloride (1:1): (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): 2.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 12.86; (7)ACD/KOC (pH 5.5): 2.49; (8)ACD/KOC (pH 7.4): 122.48; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 38.77 Å2; (13)Flash Point: 241.2 °C; (14)Enthalpy of Vaporization: 77.81 kJ/mol; (15)Boiling Point: 475.2 °C at 760 mmHg; (16)Vapour Pressure: 7.78E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(c1cc(OC)ccc1)CCN[C@@H](C)[C@H](O)c2ccccc2
(2)InChI: InChI=1/C19H23NO3.ClH/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2;/h3-10,13-14,19-20,22H,11-12H2,1-2H3;1H/t14-,19-;/m0./s1
(3)InChIKey: JMUPNNYLJGSMPK-JPJJPTBZBJ
(4)Std. InChI: InChI=1S/C19H23NO3.ClH/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2;/h3-10,13-14,19-20,22H,11-12H2,1-2H3;1H/t14-,19-;/m0./s1
(5)Std. InChIKey: JMUPNNYLJGSMPK-JPJJPTBZSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LD50 | intravenous | 21200ug/kg (21.2mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967. |
| dog | LD50 | intravenous | 50mg/kg (50mg/kg) | BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967. |
| dog | LD50 | oral | 200mg/kg (200mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA CARDIAC: PULSE RATE | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967. |
| guinea pig | LD50 | intraperitoneal | 83mg/kg (83mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: ATAXIA | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967. |
| guinea pig | LD50 | oral | 340mg/kg (340mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967. |
| mouse | LD50 | intraperitoneal | 95mg/kg (95mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967. |
| mouse | LD50 | intravenous | 23mg/kg (23mg/kg) | Yakkyoku. Pharmacy. Vol. 27, Pg. 1401, 1976. | |
| mouse | LD50 | oral | 510mg/kg (510mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967. |
| mouse | LD50 | subcutaneous | 123mg/kg (123mg/kg) | Drugs in Japan Vol. 6, Pg. 152, 1982. | |
| rat | LD50 | intraperitoneal | 92mg/kg (92mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967. |
| rat | LD50 | intravenous | 46mg/kg (46mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967. |
| rat | LD50 | oral | 500mg/kg (500mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967. |
| rat | LD50 | subcutaneous | 99mg/kg (99mg/kg) | Drugs in Japan Vol. 6, Pg. 152, 1982. |
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